N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide

C31H26N2O5S — CID 71537520

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide (PubChem CID 71537520) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide
• PubChem CID: 71537520
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide
• SMILES: Cc1ccsc1-c1cc2c(cc1C(=O)N[C@@H](CO)Cc1c[nH]c3ccccc13)-c1cc3c(cc1CO2)OCO3
• InChI: InChI=1S/C31H26N2O5S/c1-17-6-7-39-30(17)24-12-27-23(22-11-29-28(37-16-38-29)9-19(22)15-36-27)10-25(24)31(35)33-20(14-34)8-18-13-32-26-5-3-2-4-21(18)26/h2-7,9-13,20,32,34H,8,14-16H2,1H3,(H,33,35)/t20-/m1/s1
• InChIKey: ZGJFUZIFJQJXTG-HXUWFJFHSA-N
• XLogP: 5.83
• TPSA: 92.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide?

The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide (CID 71537520) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide?

The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide is Cc1ccsc1-c1cc2c(cc1C(=O)N[C@@H](CO)Cc1c[nH]c3ccccc13)-c1cc3c(cc1CO2)OCO3.

What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide?

The InChIKey is ZGJFUZIFJQJXTG-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-17-6-7-39-30(17)24-12-27-23(22-11-29-28(37-16-38-29)9-19(22)15-36-27)10-25(24)31(35)33-20(14-34)8-18-13-32-26-5-3-2-4-21(18)26/h2-7,9-13,20,32,34H,8,14-16H2,1H3,(H,33,35)/t20-/m1/s1.

What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide?

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(3-methylthiophen-2-yl)-6H-[1,3]benzodioxolo[5,6-c]chromene-2-carboxamide is sourced from PubChem (CID 71537520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).